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Pa2BiPbO8

Alexandria ALEX

Alex-ID: agm004897461 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Pa2BiPbO8
Alex-ID
agm004897461
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
167.00
ų
Cell a
5.5285
Å
Cell b
5.5285
Å
Cell c
6.7184
Å
α angle
114.30
°
β angle
114.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2BiPbO8
Pa
2.00 · 16.7%
Bi
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-3.0185
eV/atom
Corrected total energy
-102.4749
eV
Raw total energy
-96.8565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

PaBiO4 PbO2 Pa2PbO6

Computed at

2023-01-05 18:00:43.890187

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004897461).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004897461
data_agm004897461
_cell_length_a     5.52847
_cell_length_b     5.52847
_cell_length_c     6.71845
_cell_angle_alpha  114.29531
_cell_angle_beta   114.29531
_cell_angle_gamma  90.00000
_cell_volume       167.00254
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  O1 O 0.87563 0.85336 0.24937 1.00000
  O2 O 0.37374 0.39601 0.24937 1.00000
  O3 O 0.60425 0.62551 0.75007 1.00000
  O4 O 0.14582 0.12456 0.75007 1.00000
  O5 O 0.87544 0.39575 0.24993 1.00000
  O6 O 0.37449 0.85418 0.24993 1.00000
  O7 O 0.14664 0.62626 0.75063 1.00000
  O8 O 0.60399 0.12437 0.75063 1.00000
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